3-Pyridinecarboxylicacid, 1,4-dihydro-4-oxo- supplier

Name
4-oxo-1,4-dihydro-3-pyridinecarboxylic acid
EINECS
CAS No. 72676-96-1
Article Data3
CAS DataBase
Density 1.451 g/cm³
Solubility
Melting Point
Formula C₆H₅NO₃
Boiling Point 312.7 °C at 760 mmHg
Molecular Weight 139.1088
Flash Point 142.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Nicotinicacid, 1,4-dihydro-4-oxo- (6CI);1,4-Dihydro-4-oxo-3-pyridinecarboxylic acid;
PSA 70.16000
LogP 0.07310

3-Pyridinecarboxylicacid, 1,4-dihydro-4-oxo- Specification

The 3-Pyridinecarboxylicacid, 1,4-dihydro-4-oxo-, with the CAS registry number 72676-96-1, is also known as 4-oxo-1,4-Dihydro-3-pyridinecarboxylic acid. Its molecular formula is C₆H₅NO₃and its systematic name is 139.1088. Additionally, its IUPAC name is 4-oxo-1H-pyridine-3-carboxylic acid.

Other characteristics of the 3-Pyridinecarboxylicacid, 1,4-dihydro-4-oxo- can be summarised as followings: (1)ACD/LogP: -1.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.47; (4)ACD/LogD (pH 7.4): -4.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 31.84 cm³; (15)Molar Volume: 95.8 cm³; (16)Polarizability: 12.62×10^-24cm³; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.451 g/cm³; (19)Flash Point: 142.9 °C; (20)Enthalpy of Vaporization: 60.89 kJ/mol; (21)Boiling Point: 312.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000113 mmHg at 25°C.

Uses of the 3-Pyridinecarboxylicacid, 1,4-dihydro-4-oxo-: It could react with 1-(4-aminobutyl)-4-diphenylmethylpiperazine to obtain the N-[4-(4-diphenylmethyl-1-piperazinyl)butyl]-1,4-dihydro-4-oxopyridine-3-carboxamide. This reaction needs the reagent of 4-nitrophenyl trifluoroacetate. The yield is 63 %.

the 3-Pyridinecarboxylicacid, 1,4-dihydro-4-oxo-: It could react with 1-(4-aminobutyl)-4-diphenylmethylpiperazine to obtain the N-[4-(4-diphenylmethyl-1-piperazinyl)butyl]-1,4-dihydro-4-oxopyridine-3-carboxamide

You can still convert the following datas into molecular structure:
1.SMILES: O=C1\C=C/N/C=C1/C(=O)O
2.InChI: InChI=1/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10)
3.InChIKey: CHCUBGPSZDGABM-UHFFFAOYAZ

Product Name

4-oxo-1,4-dihydro-3-pyridinecarboxylic acid

3-Pyridinecarboxylicacid, 1,4-dihydro-4-oxo- Specification

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